PC-Compounds ::= { { id { id cid 60324098 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { s, f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 5, 6, 20, 25, 22, 8, 12, 15, 15, 19, 37, 9, 10, 26, 11, 27, 28, 11, 29, 30, 31, 32, 13, 14, 15, 16, 17, 33, 18, 34, 18, 35, 36, 21, 22, 21, 23, 38, 24, 24, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 7296, 10, -3 }, { 6589, 10, -3 }, { 75549, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 6411, 10, -3 }, { 71356, 10, -4 }, { 78949, 10, -4 }, { 67494, 10, -4 }, { 59901, 10, -4 }, { 81538, 10, -4 }, { 77153, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -2817, 10, -3 }, { -817, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { -3683, 10, -3 }, { -1951, 10, -3 }, { 183, 10, -3 }, { 2183, 10, -3 }, { 19242, 10, -4 }, { 31489, 10, -4 }, { 28901, 10, -4 }, { 2183, 10, -3 }, { 1683, 10, -3 }, { 3183, 10, -3 }, { 683, 10, -3 }, { 2183, 10, -3 }, { 3683, 10, -3 }, { 3183, 10, -3 }, { -817, 10, -3 }, { -2317, 10, -3 }, { -1317, 10, -3 }, { -1317, 10, -3 }, { -2817, 10, -3 }, { -2317, 10, -3 }, { -3317, 10, -3 }, { 15683, 10, -4 }, { 13253, 10, -4 }, { 17637, 10, -4 }, { 37478, 10, -4 }, { 33094, 10, -4 }, { 27296, 10, -4 }, { 3489, 10, -3 }, { 3493, 10, -3 }, { 1873, 10, -3 }, { 4303, 10, -3 }, { 3493, 10, -3 }, { 493, 10, -3 }, { -1007, 10, -3 }, { -3437, 10, -3 }, { -2627, 10, -3 }, { -278, 10, -2 }, { -3627, 10, -3 }, { -38539, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 16, 17, 19, 19, 20, 20, 22, 23 }, aid2 { 13, 14, 16, 17, 18, 18, 21, 22, 21, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 572, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07A39004000000000000000000000006000000000003060 00000000000000014000001F04100000000C1CA1D80AB2C782C0040A880225525070C20800252A 10088819066CC80C2636E4B59B86396CE6F411C8E98798C8208E00000000200800000000000040 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclobutoxy)-N-(2-fluoro-5-methylsulfonyl-phenyl)benzam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyloxy-N-(2-fluoro-5-methylsulfonylphenyl)benzami de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyloxy-N-(2-fluoro-5-methylsulfonylphenyl) benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyloxy-N-(2-fluoro-5-methylsulfonylphenyl)benzami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyloxy-N-(2-fluoranyl-5-methylsulfonyl-phenyl)ben zamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclobutoxy)-N-(2-fluoro-5-mesyl-phenyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H18FNO4S/c1-25(22,23)13-9-10-15(19)16(11-13)20 -18(21)14-7-2-3-8-17(14)24-12-5-4-6-12/h2-3,7-12H,4-6H2,1H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ORASVHVDKDNRGX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "363.09405739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18FNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "363.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=CC=C2OC3CCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=CC=C2OC3CCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 808, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "363.09405739" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }